CID 15956530

Chembl1090054

Structural Information

Molecular Formula
C15H21NO3
SMILES
CC(C)C1=CC(=O)C(=C(C=C1)CN2CCOCC2)O
InChI
InChI=1S/C15H21NO3/c1-11(2)12-3-4-13(15(18)14(17)9-12)10-16-5-7-19-8-6-16/h3-4,9,11H,5-8,10H2,1-2H3,(H,17,18)
InChIKey
CKKANQHIQPKNFI-UHFFFAOYSA-N
Compound name
2-hydroxy-3-(morpholin-4-ylmethyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

263.15213 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.15941 157.5
[M+Na]+ 286.14135 161.3
[M-H]- 262.14485 162.7
[M+NH4]+ 281.18595 169.9
[M+K]+ 302.11529 164.4
[M+H-H2O]+ 246.14939 150.3
[M+HCOO]- 308.15033 172.9
[M+CH3COO]- 322.16598 196.8
[M+Na-2H]- 284.12680 159.1
[M]+ 263.15158 153.1
[M]- 263.15268 153.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.